Weight dependence of local exchange–correlation functionals in ensemble density-functional theory: double excitations in two-electron systems-Reference-Cited by-同舟云学术

Weight dependence of local exchange–correlation functionals in ensemble density-functional theory: double excitations in two-electron systems

Published:2020 Issue: Volume:224 Page:402-423
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Marut Clotilde¹²³⁴⁵^ORCID,Senjean Bruno⁶⁷⁸⁹¹⁰^ORCID,Fromager Emmanuel¹¹¹²³¹³¹⁴^ORCID,Loos Pierre-François¹²³⁴⁵^ORCID

Affiliation:

1. Laboratoire de Chimie et Physique Quantiques

2. Université de Toulouse

3. CNRS

4. UPS

5. France

6. Instituut-Lorentz

7. Universiteit Leiden

8. 2300 RA Leiden

9. The Netherlands

10. Division of Theoretical Chemistry

11. Laboratoire de Chimie Quantique

12. Institut de Chimie

13. Université de Strasbourg

14. Strasbourg

Abstract

We discuss the construction of first-rung weight-dependent exchange–correlation density-functional approximations for He and H₂ specifically designed for the computation of double excitations within Gross–Oliveira–Kohn-DFT.

Funder

Agence Nationale de la Recherche

Université Toulouse III - Paul Sabatier

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/FD/D0FD00059K

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